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Armatinol A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e331fa80-c710-42ec-a2d3-0d2fde2da66e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)COC(=O)C)O4)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)COC(=O)C)O4)C
InChI InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChI Key GRJLJZNDSQXXQB-BVNPTOFLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.31
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL462770
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate

2D Structure

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2D Structure of Armatinol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.6494 64.94%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7196 71.96%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8029 80.29%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8320 83.20%
P-glycoprotein inhibitior - 0.4445 44.45%
P-glycoprotein substrate + 0.5590 55.90%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.7123 71.23%
CYP2C9 inhibition + 0.5972 59.72%
CYP2C19 inhibition - 0.6977 69.77%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.6713 67.13%
CYP2C8 inhibition + 0.4884 48.84%
CYP inhibitory promiscuity - 0.8929 89.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6720 67.20%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.5834 58.34%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7271 72.71%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6175 61.75%
skin sensitisation - 0.7514 75.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6405 64.05%
Acute Oral Toxicity (c) I 0.3480 34.80%
Estrogen receptor binding + 0.7806 78.06%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7658 76.58%
Aromatase binding + 0.7089 70.89%
PPAR gamma + 0.6205 62.05%
Honey bee toxicity - 0.5759 57.59%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9956 99.56%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL240 Q12809 HERG 94.94% 89.76%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.61% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.48% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.30% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 91.74% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 90.58% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.18% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.98% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.20% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.50% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.09% 97.14%
CHEMBL2581 P07339 Cathepsin D 86.62% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 85.05% 98.10%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.79% 91.65%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.63% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.59% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.44% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.41% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.17% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.43% 96.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.38% 98.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.24% 85.31%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.69% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.28% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.16% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 80.74% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.68% 94.33%
CHEMBL5028 O14672 ADAM10 80.46% 97.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.35% 94.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11225240
LOTUS LTS0055354
wikiData Q105016086